2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol

C₂₃H₂₇N₅OS — CID 167503996

About 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol

2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol (PubChem CID 167503996) has the molecular formula C₂₃H₂₇N₅OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol
• PubChem CID: 167503996
• Molecular Formula: C₂₃H₂₇N₅OS
• Molecular Weight: 421.57 g/mol
• Exact Mass: 421.19
• IUPAC Name: 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol
• SMILES: Cc1ncc(-c2ccc(-c3ccc(N4CC[C@@](C)(NC5CCC5)C4)nn3)c(O)c2)s1
• InChI: InChI=1S/C23H27N5OS/c1-15-24-13-21(30-15)16-6-7-18(20(29)12-16)19-8-9-22(27-26-19)28-11-10-23(2,14-28)25-17-4-3-5-17/h6-9,12-13,17,25,29H,3-5,10-11,14H2,1-2H3/t23-/m1/s1
• InChIKey: RPLBNOJGQIALEI-HSZRJFAPSA-N
• XLogP: 4.39
• TPSA: 74.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.57
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol?

The IUPAC name of 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol (CID 167503996) is 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol.

What is the SMILES notation for 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol?

The canonical SMILES for 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol is Cc1ncc(-c2ccc(-c3ccc(N4CC[C@@](C)(NC5CCC5)C4)nn3)c(O)c2)s1.

What is the InChIKey of 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol?

The InChIKey is RPLBNOJGQIALEI-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-15-24-13-21(30-15)16-6-7-18(20(29)12-16)19-8-9-22(27-26-19)28-11-10-23(2,14-28)25-17-4-3-5-17/h6-9,12-13,17,25,29H,3-5,10-11,14H2,1-2H3/t23-/m1/s1.

What are the key properties of 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol?

2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol has a molecular weight of 421.57 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol is sourced from PubChem (CID 167503996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167503996 — identifiers, structure, computed properties (public domain)

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